FMO DATABASE

FMODB ID: KG483

Calculation Name: 1B77-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B77

Chain ID: A

ChEMBL ID:

UniProt ID: O80164

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	228
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2603927.279791
FMO2-HF: Nuclear repulsion	2515777.183025
FMO2-HF: Total energy	-88150.096766
FMO2-MP2: Total energy	-88407.18936

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-32.559	-24.932	30.207	-11.483	-26.355	-0.093

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : 0.014

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	LEU	0	-0.040	-0.018	2.215	-1.445	0.773	2.558	-1.531	-3.245	0.004
4	A	4	SER	0	0.026	-0.004	4.630	0.110	0.199	-0.001	-0.017	-0.071	0.000
5	A	5	LYS	1	0.908	0.915	8.333	0.420	0.420	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.907	-0.943	11.077	-0.062	-0.062	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.021	-0.033	5.245	0.192	0.192	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.012	-0.008	7.277	0.208	0.208	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.026	-0.013	9.091	0.094	0.094	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.012	0.009	10.546	0.034	0.034	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.007	0.000	5.147	0.065	0.065	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.924	0.953	9.846	-0.297	-0.297	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.014	0.013	12.936	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.054	0.022	10.796	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.023	0.028	12.785	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.089	-0.045	14.298	-0.050	-0.050	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.066	-0.041	16.309	-0.051	-0.051	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.057	-0.044	15.464	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.029	0.027	14.945	0.033	0.033	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.011	0.017	13.382	0.040	0.040	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.050	-0.030	8.572	-0.070	-0.070	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.002	-0.005	10.083	0.063	0.063	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.025	0.002	3.457	-0.545	-0.248	0.007	-0.045	-0.260	0.000
24	A	24	SER	0	-0.002	-0.038	6.928	0.033	0.033	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.067	-0.038	6.325	-0.091	-0.091	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.009	0.023	6.706	-0.540	-0.540	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.853	0.934	6.243	0.793	0.793	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.023	-0.022	7.986	-0.219	-0.219	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.024	0.032	6.152	0.350	0.350	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.005	-0.001	9.072	-0.271	-0.271	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.003	-0.001	11.664	0.120	0.120	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.898	0.934	14.061	-0.456	-0.456	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.022	0.039	17.743	0.034	0.034	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.064	0.026	20.096	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.000	0.019	21.846	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.006	-0.004	22.798	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.009	-0.020	23.799	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.021	0.013	19.937	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.051	-0.066	16.622	0.056	0.056	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.015	0.008	15.337	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.853	-0.898	13.383	0.481	0.481	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.015	-0.005	11.586	-0.086	-0.086	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.015	0.006	11.023	0.163	0.163	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.003	-0.002	5.255	-0.067	-0.067	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.046	0.010	8.977	0.051	0.051	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.794	-0.839	3.868	-1.082	-0.949	0.000	-0.020	-0.114	0.000
47	A	47	GLU	-1	-0.909	-0.982	4.456	0.313	0.547	-0.001	-0.048	-0.185	0.000
48	A	48	ILE	0	-0.030	-0.012	2.351	-2.751	-2.821	9.300	-3.464	-5.766	-0.005
49	A	49	ASP	-1	-0.822	-0.932	2.108	-19.353	-19.003	9.283	-1.821	-7.812	-0.067
50	A	50	PHE	0	-0.017	-0.014	2.331	-2.193	-0.598	1.562	-0.683	-2.474	-0.001
51	A	51	ASP	-1	-0.846	-0.898	5.027	3.497	3.743	0.000	-0.030	-0.217	0.000
52	A	52	VAL	0	-0.011	-0.010	5.716	-0.581	-0.525	-0.001	-0.003	-0.053	0.000
53	A	53	ALA	0	-0.016	0.002	8.346	0.207	0.207	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.013	0.009	6.862	-0.121	-0.121	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.018	0.001	11.083	-0.119	-0.119	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.823	-0.889	13.812	0.485	0.485	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.017	0.008	8.260	0.027	0.027	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.052	0.024	11.237	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.041	-0.050	13.745	-0.081	-0.081	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.022	0.021	5.313	-0.066	-0.066	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.005	-0.007	7.782	-0.090	-0.090	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.079	-0.052	10.501	-0.146	-0.146	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.011	0.025	11.317	-0.099	-0.099	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.013	0.011	6.370	-0.080	-0.080	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.143	-0.075	10.408	-0.142	-0.142	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.054	-0.031	13.452	-0.042	-0.042	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.041	-0.001	10.373	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.019	-0.034	11.840	0.020	0.020	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.861	-0.931	10.991	-0.454	-0.454	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.971	-0.983	8.703	-1.225	-1.225	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.005	-0.003	7.570	-0.377	-0.377	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.847	-0.897	2.615	-10.572	-8.731	0.613	-1.178	-1.276	-0.014
73	A	73	ILE	0	-0.034	-0.033	2.147	-1.584	0.508	1.204	-0.996	-2.300	0.002
74	A	74	SER	0	0.008	0.011	2.715	6.022	4.485	5.684	-1.626	-2.521	-0.012
75	A	75	MET	0	-0.020	0.002	4.628	0.003	0.086	-0.001	-0.021	-0.061	0.000
76	A	76	HIS	0	-0.012	-0.013	7.454	-0.427	-0.427	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.018	-0.031	10.796	0.034	0.034	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.862	-0.922	13.916	0.446	0.446	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.001	0.012	12.415	0.009	0.009	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.051	-0.036	11.809	0.282	0.282	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.018	0.015	6.332	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.920	0.963	7.709	-0.072	-0.072	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.006	0.005	6.906	0.244	0.244	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.033	-0.028	7.434	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.746	-0.843	8.856	-0.615	-0.615	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.044	-0.033	11.643	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.908	0.944	14.268	0.269	0.269	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.001	0.007	14.956	0.030	0.030	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.033	-0.025	11.703	-0.087	-0.087	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.004	0.017	11.747	0.024	0.024	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.003	-0.003	11.068	0.032	0.032	0.000	0.000	0.000	0.000
92	A	92	TRP	0	0.004	-0.005	10.269	-0.137	-0.137	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.002	-0.001	11.740	0.117	0.117	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.011	0.020	11.063	0.178	0.178	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.046	-0.026	12.274	-0.184	-0.184	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.784	-0.862	14.136	0.676	0.676	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.957	0.967	12.837	-1.098	-1.098	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.095	-0.063	16.375	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.070	-0.044	17.815	-0.039	-0.039	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.005	0.005	13.163	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.004	0.003	17.424	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.000	-0.009	14.242	0.058	0.058	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.016	0.002	14.502	-0.070	-0.070	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.001	-0.017	15.635	0.057	0.057	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.939	0.969	17.177	-0.352	-0.352	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.070	0.033	16.012	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.053	-0.017	17.664	-0.043	-0.043	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.003	-0.004	20.043	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.034	-0.022	23.382	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.004	0.017	25.472	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.005	-0.002	29.107	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.024	-0.021	30.479	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.005	0.004	32.096	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.007	0.002	34.207	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.047	-0.025	30.709	0.010	0.010	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.040	0.032	31.903	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.842	-0.903	30.102	0.070	0.070	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.013	0.023	28.083	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.884	0.932	28.647	-0.052	-0.052	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.027	0.005	26.700	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.947	-0.978	27.955	0.046	0.046	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.825	-0.911	30.946	0.068	0.068	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.018	-0.006	24.658	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	GLN	0	0.019	0.005	28.025	0.007	0.007	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.005	0.003	29.097	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.060	0.041	30.503	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.015	0.010	25.460	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.819	0.908	27.997	-0.079	-0.079	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.016	0.002	31.813	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.009	-0.012	32.153	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.931	0.967	26.863	-0.137	-0.137	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.023	0.001	33.596	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.026	-0.005	36.924	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.049	-0.026	36.452	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.035	0.003	34.626	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.776	-0.885	33.540	0.130	0.130	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.017	-0.022	33.349	0.008	0.008	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.006	-0.005	30.900	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.010	0.004	34.966	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.030	-0.011	31.551	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.027	-0.037	36.240	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.004	0.014	39.632	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.877	0.899	41.991	-0.059	-0.059	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.866	-0.917	44.591	0.053	0.053	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.043	0.032	45.588	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.874	0.932	41.515	-0.049	-0.049	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.019	0.015	35.990	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.027	-0.026	38.494	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.008	0.006	32.615	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.004	0.018	36.820	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.036	0.009	36.990	0.008	0.008	0.000	0.000	0.000	0.000
152	A	152	TYR	0	0.012	-0.013	37.642	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.009	-0.013	37.881	0.010	0.010	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.864	0.916	38.039	-0.120	-0.120	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.039	-0.015	38.624	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.854	-0.905	41.219	0.082	0.082	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.790	-0.905	43.102	0.078	0.078	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.018	0.016	42.879	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.007	0.003	43.229	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.051	-0.011	38.451	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.050	-0.036	43.015	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.815	0.895	45.054	-0.080	-0.080	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.011	0.016	42.246	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.824	0.905	40.734	-0.090	-0.090	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.036	-0.049	35.618	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.018	-0.018	39.616	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.004	0.023	33.644	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.001	-0.007	37.900	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.047	-0.025	33.145	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.021	-0.017	35.081	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.846	-0.906	37.941	0.048	0.048	0.000	0.000	0.000	0.000
172	A	172	TYR	0	-0.075	-0.070	39.718	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.894	-0.950	41.820	0.047	0.047	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.070	-0.036	42.774	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.006	-0.005	43.728	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.048	-0.021	41.904	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	ASN	0	0.022	0.024	43.552	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.024	-0.008	38.073	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.002	0.015	39.517	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.034	0.000	34.140	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.025	0.017	35.284	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.005	-0.004	28.967	0.011	0.011	0.000	0.000	0.000	0.000
183	A	183	ASN	0	0.095	0.059	29.428	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.016	-0.004	29.055	0.010	0.010	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.018	-0.007	27.753	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.049	-0.043	24.718	0.008	0.008	0.000	0.000	0.000	0.000
187	A	187	MET	0	0.024	0.013	23.945	0.019	0.019	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.832	0.927	20.121	-0.323	-0.323	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.010	0.012	19.904	0.025	0.025	0.000	0.000	0.000	0.000
190	A	190	GLN	0	0.003	0.014	15.718	0.011	0.011	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.001	-0.007	20.188	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.056	0.020	21.490	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.014	-0.002	23.620	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.047	-0.041	20.612	0.013	0.013	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.901	0.947	25.500	-0.127	-0.127	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.024	-0.038	26.397	0.015	0.015	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.047	-0.006	24.948	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.034	0.016	29.013	0.015	0.015	0.000	0.000	0.000	0.000
199	A	199	TRP	0	0.031	-0.001	30.748	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.081	0.033	32.658	0.007	0.007	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.043	-0.015	35.259	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.019	0.010	36.968	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.817	-0.890	37.112	0.142	0.142	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.796	0.891	32.868	-0.144	-0.144	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.031	0.011	33.004	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.020	-0.012	27.590	0.014	0.014	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.025	0.021	27.679	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.895	0.943	20.823	-0.210	-0.210	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.009	0.002	23.279	-0.022	-0.022	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.805	-0.898	21.293	0.187	0.187	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.047	0.039	19.783	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.048	-0.035	20.119	0.016	0.016	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.003	-0.001	15.771	0.015	0.015	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.018	0.015	14.457	0.041	0.041	0.000	0.000	0.000	0.000
215	A	215	SER	0	0.007	0.004	16.732	-0.050	-0.050	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.003	-0.031	17.245	0.031	0.031	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.031	-0.016	20.333	-0.028	-0.028	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.035	-0.020	22.640	0.025	0.025	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.012	-0.001	25.154	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.057	-0.012	27.927	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.872	-0.946	31.359	0.180	0.180	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.010	0.002	34.262	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.894	-0.941	37.171	0.119	0.119	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.020	-0.010	35.642	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.030	-0.018	38.273	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	HIS	0	-0.089	-0.054	38.479	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.803	-0.882	41.007	0.076	0.076	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.042	-0.011	38.675	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)